REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gn3_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APXXXXXXXX NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.335 176.300 0.058 0.000 2.045 2 D CA 0.000 54.044 54.000 0.073 0.000 0.868 2 D CB 0.000 40.829 40.800 0.049 0.000 0.688 3 S N 0.554 116.303 115.700 0.081 0.000 2.526 3 S HA 0.800 5.271 4.470 0.002 0.000 0.293 3 S C -1.009 173.656 174.600 0.108 0.000 1.092 3 S CA -0.774 57.471 58.200 0.074 0.000 0.980 3 S CB 2.897 66.124 63.200 0.044 0.000 1.048 3 S HN 0.106 nan 8.310 nan 0.000 0.483 4 L N 1.409 122.702 121.223 0.117 0.000 2.526 4 L HA 0.811 5.152 4.340 0.002 0.000 0.263 4 L C -1.266 175.663 176.870 0.097 0.000 0.943 4 L CA 0.214 55.150 54.840 0.160 0.000 0.859 4 L CB 2.036 44.252 42.059 0.263 0.000 1.313 4 L HN 0.903 nan 8.230 nan 0.000 0.406 5 S N 3.717 119.447 115.700 0.050 0.000 2.564 5 S HA 0.944 5.415 4.470 0.002 0.000 0.274 5 S C -1.459 173.100 174.600 -0.069 0.000 1.124 5 S CA -0.413 57.720 58.200 -0.112 0.000 0.869 5 S CB 1.804 64.938 63.200 -0.110 0.000 1.105 5 S HN 0.663 nan 8.310 nan 0.000 0.472 6 F N -1.503 118.326 119.950 -0.200 0.000 2.703 6 F HA 0.860 5.388 4.527 0.001 0.000 0.308 6 F C -0.485 175.121 175.800 -0.323 0.000 1.126 6 F CA -0.965 56.837 58.000 -0.330 0.000 0.959 6 F CB 0.913 39.562 39.000 -0.585 0.000 1.297 6 F HN 0.734 nan 8.300 nan 0.000 0.441 7 G N 1.290 110.041 108.800 -0.081 0.000 2.719 7 G HA2 0.616 4.577 3.960 0.002 0.000 0.298 7 G HA3 0.616 4.577 3.960 0.002 0.000 0.298 7 G C -2.413 172.385 174.900 -0.170 0.000 1.433 7 G CA -0.721 44.343 45.100 -0.060 0.000 1.034 7 G HN 0.506 nan 8.290 nan 0.000 0.517 8 F N 2.817 122.749 119.950 -0.030 0.000 2.359 8 F HA 0.370 4.899 4.527 0.003 0.000 0.369 8 F C -1.667 173.983 175.800 -0.251 0.000 1.084 8 F CA -2.289 55.579 58.000 -0.220 0.000 1.096 8 F CB 2.667 41.331 39.000 -0.560 0.000 1.335 8 F HN 0.286 nan 8.300 nan 0.000 0.457 9 P HA -0.061 nan 4.420 nan 0.000 0.218 9 P C 0.325 177.597 177.300 -0.046 0.000 1.149 9 P CA 1.330 64.424 63.100 -0.011 0.000 0.817 9 P CB 0.271 31.967 31.700 -0.008 0.000 0.785 10 T N -5.278 109.203 114.554 -0.122 0.000 2.754 10 T HA 0.535 4.886 4.350 0.002 0.000 0.296 10 T C -1.310 173.230 174.700 -0.267 0.000 1.205 10 T CA -0.707 61.329 62.100 -0.107 0.000 1.009 10 T CB 0.814 69.703 68.868 0.036 0.000 1.368 10 T HN -0.306 nan 8.240 nan 0.000 0.509 11 F N 1.306 121.375 119.950 0.198 0.000 2.564 11 F HA 0.486 5.014 4.527 0.002 0.000 0.361 11 F C -2.624 173.279 175.800 0.171 0.000 1.161 11 F CA -2.112 56.016 58.000 0.213 0.000 1.198 11 F CB 1.159 40.250 39.000 0.151 0.000 1.424 11 F HN 0.290 nan 8.300 nan 0.000 0.517 12 P HA 0.030 nan 4.420 nan 0.000 0.270 12 P C 0.916 178.342 177.300 0.209 0.000 1.223 12 P CA 0.172 63.391 63.100 0.198 0.000 0.785 12 P CB 0.825 32.613 31.700 0.148 0.000 0.923 13 S N -0.484 115.301 115.700 0.142 0.000 2.440 13 S HA -0.188 4.283 4.470 0.002 0.000 0.238 13 S C 0.897 175.564 174.600 0.112 0.000 1.010 13 S CA 1.166 59.430 58.200 0.108 0.000 0.972 13 S CB -0.840 62.395 63.200 0.057 0.000 0.774 13 S HN 0.490 nan 8.310 nan 0.000 0.501 14 D N 2.044 122.519 120.400 0.124 0.000 2.741 14 D HA 0.181 4.822 4.640 0.002 0.000 0.233 14 D C -0.268 176.129 176.300 0.161 0.000 1.160 14 D CA -0.243 53.826 54.000 0.115 0.000 1.003 14 D CB -0.046 40.805 40.800 0.084 0.000 1.064 14 D HN 0.185 nan 8.370 nan 0.000 0.503 15 Q N 1.410 121.342 119.800 0.219 0.000 2.259 15 Q HA 0.264 4.605 4.340 0.002 0.000 0.246 15 Q C 0.600 176.724 176.000 0.207 0.000 0.920 15 Q CA -0.246 55.726 55.803 0.281 0.000 0.895 15 Q CB 1.839 30.829 28.738 0.420 0.000 1.220 15 Q HN 0.240 nan 8.270 nan 0.000 0.439 16 K N 0.825 121.319 120.400 0.156 0.000 2.462 16 K HA 0.175 4.496 4.320 0.002 0.000 0.201 16 K C 0.437 177.029 176.600 -0.013 0.000 1.268 16 K CA 0.225 56.553 56.287 0.069 0.000 0.933 16 K CB 0.593 33.116 32.500 0.037 0.000 1.162 16 K HN 0.377 nan 8.250 nan 0.000 0.527 17 N N 1.039 119.719 118.700 -0.034 0.000 2.276 17 N HA 0.155 4.896 4.740 0.002 0.000 0.212 17 N C -0.167 175.124 175.510 -0.364 0.000 1.127 17 N CA 0.134 53.009 53.050 -0.292 0.000 0.834 17 N CB 0.802 39.000 38.487 -0.481 0.000 1.014 17 N HN 0.092 nan 8.380 nan 0.000 0.491 18 L N 0.956 122.063 121.223 -0.194 0.000 2.325 18 L HA 0.534 4.875 4.340 0.002 0.000 0.278 18 L C -0.014 176.599 176.870 -0.428 0.000 1.023 18 L CA -0.659 53.965 54.840 -0.360 0.000 0.811 18 L CB 2.080 43.792 42.059 -0.578 0.000 1.249 18 L HN -0.191 nan 8.230 nan 0.000 0.431 19 I N 2.740 123.074 120.570 -0.393 0.000 2.328 19 I HA 0.258 4.430 4.170 0.002 0.000 0.287 19 I C -0.718 175.222 176.117 -0.296 0.000 1.012 19 I CA -0.265 60.890 61.300 -0.241 0.000 1.195 19 I CB 0.745 38.658 38.000 -0.145 0.000 1.350 19 I HN 0.321 nan 8.210 nan 0.000 0.464 20 F N 5.109 125.036 119.950 -0.039 0.000 2.410 20 F HA 0.395 4.923 4.527 0.002 0.000 0.348 20 F C 0.549 176.326 175.800 -0.039 0.000 1.106 20 F CA -0.228 57.746 58.000 -0.044 0.000 1.163 20 F CB 0.839 39.811 39.000 -0.046 0.000 1.129 20 F HN 0.387 nan 8.300 nan 0.000 0.516 21 Q N 1.665 121.536 119.800 0.117 0.000 2.394 21 Q HA 0.611 4.952 4.340 0.002 0.000 0.273 21 Q C 0.460 176.480 176.000 0.033 0.000 1.089 21 Q CA -0.590 55.243 55.803 0.051 0.000 0.812 21 Q CB 2.485 31.229 28.738 0.011 0.000 1.353 21 Q HN 0.898 nan 8.270 nan 0.000 0.438 22 G N 2.215 111.020 108.800 0.008 0.000 2.550 22 G HA2 -0.306 3.655 3.960 0.002 0.000 0.277 22 G HA3 -0.306 3.655 3.960 0.002 0.000 0.277 22 G C -0.052 174.845 174.900 -0.005 0.000 1.190 22 G CA 0.309 45.403 45.100 -0.011 0.000 0.971 22 G HN 0.752 nan 8.290 nan 0.000 0.559 23 D N 1.893 122.284 120.400 -0.015 0.000 2.340 23 D HA 0.383 5.024 4.640 0.002 0.000 0.220 23 D C 1.541 177.834 176.300 -0.012 0.000 1.039 23 D CA 0.899 54.887 54.000 -0.020 0.000 0.866 23 D CB -0.241 40.543 40.800 -0.026 0.000 0.913 23 D HN 0.895 nan 8.370 nan 0.000 0.523 24 A N 1.598 124.436 122.820 0.030 0.000 2.546 24 A HA 0.219 4.540 4.320 0.002 0.000 0.243 24 A C 0.554 178.160 177.584 0.037 0.000 1.063 24 A CA 0.397 52.488 52.037 0.090 0.000 0.757 24 A CB 0.014 19.128 19.000 0.190 0.000 0.991 24 A HN 0.270 nan 8.150 nan 0.000 0.503 25 Q N 0.849 120.621 119.800 -0.047 0.000 2.633 25 Q HA 0.552 4.893 4.340 0.002 0.000 0.289 25 Q C -1.316 174.594 176.000 -0.149 0.000 0.940 25 Q CA -0.998 54.616 55.803 -0.315 0.000 0.785 25 Q CB 0.698 29.271 28.738 -0.275 0.000 1.467 25 Q HN 0.855 nan 8.270 nan 0.000 0.401 26 I N -1.057 119.396 120.570 -0.196 0.000 2.371 26 I HA 0.553 4.724 4.170 0.002 0.000 0.290 26 I C -0.891 175.218 176.117 -0.014 0.000 1.028 26 I CA -0.159 61.127 61.300 -0.023 0.000 1.345 26 I CB 0.828 38.868 38.000 0.067 0.000 1.407 26 I HN 0.555 nan 8.210 nan 0.000 0.501 27 K N 4.666 125.081 120.400 0.025 0.000 2.553 27 K HA 0.414 4.735 4.320 0.002 0.000 0.250 27 K C -0.857 175.777 176.600 0.057 0.000 0.953 27 K CA -0.860 55.444 56.287 0.027 0.000 0.800 27 K CB 1.541 34.048 32.500 0.012 0.000 1.243 27 K HN 0.632 nan 8.250 nan 0.000 0.435 28 N N 3.304 122.039 118.700 0.059 0.000 2.738 28 N HA -0.202 4.539 4.740 0.002 0.000 0.249 28 N C -0.811 174.760 175.510 0.101 0.000 1.047 28 N CA 0.697 53.789 53.050 0.070 0.000 0.707 28 N CB -1.037 37.486 38.487 0.060 0.000 0.937 28 N HN 0.905 nan 8.380 nan 0.000 0.545 29 N N -2.961 115.813 118.700 0.124 0.000 2.714 29 N HA -0.226 4.515 4.740 0.002 0.000 0.250 29 N C -0.033 175.629 175.510 0.252 0.000 1.117 29 N CA 1.526 54.681 53.050 0.175 0.000 0.719 29 N CB -1.105 37.463 38.487 0.134 0.000 1.081 29 N HN 0.813 nan 8.380 nan 0.000 0.557 30 A N -1.088 121.869 122.820 0.229 0.000 2.566 30 A HA 0.713 5.034 4.320 0.002 0.000 0.292 30 A C -0.339 177.299 177.584 0.091 0.000 1.112 30 A CA -0.518 51.666 52.037 0.246 0.000 0.707 30 A CB 1.792 20.892 19.000 0.167 0.000 1.302 30 A HN -0.024 nan 8.150 nan 0.000 0.409 31 V N 2.513 122.362 119.914 -0.108 0.000 2.364 31 V HA 0.274 4.395 4.120 0.002 0.000 0.272 31 V C -0.499 175.540 176.094 -0.092 0.000 1.036 31 V CA -0.425 61.757 62.300 -0.197 0.000 0.880 31 V CB 1.124 32.633 31.823 -0.523 0.000 0.991 31 V HN 0.759 nan 8.190 nan 0.000 0.460 32 Q N 5.053 124.838 119.800 -0.025 0.000 2.406 32 Q HA 0.357 4.699 4.340 0.002 0.000 0.242 32 Q C 0.883 176.883 176.000 -0.001 0.000 1.036 32 Q CA -0.118 55.686 55.803 0.001 0.000 0.904 32 Q CB 1.438 30.183 28.738 0.012 0.000 1.244 32 Q HN 0.693 nan 8.270 nan 0.000 0.478 33 L N 0.887 122.104 121.223 -0.011 0.000 2.083 33 L HA -0.109 4.232 4.340 0.002 0.000 0.209 33 L C 1.149 178.010 176.870 -0.016 0.000 1.083 33 L CA 1.195 56.018 54.840 -0.029 0.000 0.752 33 L CB -0.248 41.766 42.059 -0.076 0.000 0.899 33 L HN 0.472 nan 8.230 nan 0.000 0.433 34 T N -2.457 112.117 114.554 0.034 0.000 2.895 34 T HA 0.265 4.617 4.350 0.002 0.000 0.283 34 T C -0.216 174.511 174.700 0.045 0.000 1.014 34 T CA -0.919 61.207 62.100 0.043 0.000 1.037 34 T CB 2.243 71.191 68.868 0.134 0.000 1.006 34 T HN -0.026 nan 8.240 nan 0.000 0.468 35 K N 1.488 121.897 120.400 0.016 0.000 2.485 35 K HA 0.234 4.555 4.320 0.002 0.000 0.277 35 K C -0.053 176.553 176.600 0.010 0.000 0.990 35 K CA 0.063 56.349 56.287 -0.001 0.000 0.994 35 K CB 0.067 32.553 32.500 -0.023 0.000 0.906 35 K HN 0.948 nan 8.250 nan 0.000 0.488 36 T N 0.503 115.058 114.554 0.002 0.000 2.909 36 T HA 0.284 4.635 4.350 0.002 0.000 0.299 36 T C -0.622 174.074 174.700 -0.006 0.000 1.073 36 T CA -1.099 61.006 62.100 0.009 0.000 0.999 36 T CB 1.454 70.336 68.868 0.023 0.000 1.098 36 T HN 0.653 nan 8.240 nan 0.000 0.477 37 D N 1.070 121.466 120.400 -0.006 0.000 2.440 37 D HA 0.310 4.951 4.640 0.002 0.000 0.269 37 D C 1.369 177.667 176.300 -0.003 0.000 1.249 37 D CA -0.626 53.367 54.000 -0.011 0.000 1.055 37 D CB -0.206 40.586 40.800 -0.014 0.000 1.104 37 D HN 0.362 nan 8.370 nan 0.000 0.561 38 S N -0.894 114.803 115.700 -0.005 0.000 2.420 38 S HA -0.139 4.333 4.470 0.002 0.000 0.237 38 S C 1.083 175.686 174.600 0.005 0.000 1.023 38 S CA 0.894 59.093 58.200 -0.002 0.000 0.991 38 S CB -0.516 62.682 63.200 -0.003 0.000 0.792 38 S HN 0.452 nan 8.310 nan 0.000 0.488 39 N N 0.219 118.925 118.700 0.009 0.000 2.280 39 N HA 0.174 4.915 4.740 0.002 0.000 0.192 39 N C 1.188 176.710 175.510 0.020 0.000 1.109 39 N CA 0.768 53.827 53.050 0.015 0.000 0.855 39 N CB 0.685 39.182 38.487 0.017 0.000 0.974 39 N HN 0.496 nan 8.380 nan 0.000 0.482 40 G N 1.010 109.823 108.800 0.020 0.000 2.157 40 G HA2 -0.257 3.704 3.960 0.002 0.000 0.248 40 G HA3 -0.257 3.704 3.960 0.002 0.000 0.248 40 G C -0.224 174.698 174.900 0.037 0.000 0.979 40 G CA -0.327 44.789 45.100 0.027 0.000 0.650 40 G HN 0.400 nan 8.290 nan 0.000 0.529 41 N N 2.154 120.878 118.700 0.039 0.000 2.518 41 N HA 0.499 5.240 4.740 0.002 0.000 0.283 41 N C -2.205 173.346 175.510 0.069 0.000 1.119 41 N CA -1.292 51.794 53.050 0.061 0.000 0.983 41 N CB 1.720 40.245 38.487 0.064 0.000 1.139 41 N HN 0.149 nan 8.380 nan 0.000 0.465 42 P HA 0.054 nan 4.420 nan 0.000 0.274 42 P C -0.824 176.506 177.300 0.051 0.000 1.237 42 P CA -0.232 62.954 63.100 0.144 0.000 0.793 42 P CB 1.091 32.939 31.700 0.248 0.000 0.977 43 V N -1.946 117.901 119.914 -0.112 0.000 3.040 43 V HA 0.868 4.989 4.120 0.002 0.000 0.312 43 V C -0.099 175.712 176.094 -0.471 0.000 1.115 43 V CA -1.380 60.655 62.300 -0.443 0.000 0.998 43 V CB 1.160 32.838 31.823 -0.240 0.000 1.042 43 V HN 0.734 nan 8.190 nan 0.000 0.433 44 A N 1.049 123.467 122.820 -0.669 0.000 2.296 44 A HA 0.661 4.982 4.320 0.002 0.000 0.264 44 A C 0.865 178.387 177.584 -0.103 0.000 1.097 44 A CA 0.315 52.193 52.037 -0.265 0.000 0.811 44 A CB -0.105 18.786 19.000 -0.182 0.000 1.072 44 A HN 2.232 nan 8.150 nan 0.000 0.495 45 S N -0.908 114.782 115.700 -0.017 0.000 3.572 45 S HA -0.112 4.360 4.470 0.002 0.000 0.394 45 S C -0.038 174.548 174.600 -0.024 0.000 0.923 45 S CA 1.103 59.294 58.200 -0.014 0.000 1.291 45 S CB -1.771 61.415 63.200 -0.025 0.000 0.914 45 S HN 1.668 nan 8.310 nan 0.000 0.545 46 T N 0.137 114.683 114.554 -0.013 0.000 2.933 46 T HA 0.685 5.036 4.350 0.002 0.000 0.305 46 T C -0.872 173.805 174.700 -0.038 0.000 1.092 46 T CA -0.443 61.643 62.100 -0.023 0.000 1.008 46 T CB 1.662 70.520 68.868 -0.016 0.000 1.102 46 T HN 0.319 nan 8.240 nan 0.000 0.469 47 V N 2.511 122.394 119.914 -0.053 0.000 2.888 47 V HA 0.943 5.064 4.120 0.002 0.000 0.309 47 V C 0.339 176.388 176.094 -0.075 0.000 1.114 47 V CA -0.477 61.772 62.300 -0.084 0.000 0.940 47 V CB 1.989 33.761 31.823 -0.084 0.000 1.021 47 V HN 1.259 nan 8.190 nan 0.000 0.426 48 G N 3.181 111.924 108.800 -0.094 0.000 2.720 48 G HA2 0.816 4.777 3.960 0.002 0.000 0.295 48 G HA3 0.816 4.777 3.960 0.002 0.000 0.295 48 G C -1.607 173.249 174.900 -0.073 0.000 1.437 48 G CA -0.797 44.269 45.100 -0.058 0.000 0.886 48 G HN 0.624 nan 8.290 nan 0.000 0.509 49 R N -0.536 119.945 120.500 -0.032 0.000 2.781 49 R HA 0.723 5.064 4.340 0.002 0.000 0.269 49 R C -0.987 175.307 176.300 -0.011 0.000 1.025 49 R CA -0.969 55.119 56.100 -0.020 0.000 0.914 49 R CB 2.361 32.649 30.300 -0.019 0.000 1.236 49 R HN 0.774 nan 8.270 nan 0.000 0.465 50 I N -1.569 118.986 120.570 -0.025 0.000 2.894 50 I HA 0.644 4.816 4.170 0.002 0.000 0.302 50 I C -1.414 174.649 176.117 -0.091 0.000 1.188 50 I CA -1.170 60.038 61.300 -0.154 0.000 1.014 50 I CB 2.314 40.134 38.000 -0.301 0.000 1.242 50 I HN 0.354 nan 8.210 nan 0.000 0.430 51 L N 3.920 125.069 121.223 -0.123 0.000 2.422 51 L HA 0.511 4.852 4.340 0.002 0.000 0.264 51 L C -0.955 175.919 176.870 0.008 0.000 0.984 51 L CA -0.635 54.158 54.840 -0.078 0.000 0.819 51 L CB 2.526 44.515 42.059 -0.117 0.000 1.330 51 L HN 0.566 nan 8.230 nan 0.000 0.410 52 F N 0.906 120.855 119.950 -0.002 0.000 2.429 52 F HA 0.113 4.640 4.527 0.001 0.000 0.348 52 F C 1.543 177.274 175.800 -0.116 0.000 1.109 52 F CA 0.376 58.318 58.000 -0.097 0.000 1.232 52 F CB 1.551 40.398 39.000 -0.255 0.000 1.157 52 F HN 0.656 nan 8.300 nan 0.000 0.564 53 S N 4.024 119.267 115.700 -0.761 0.000 2.368 53 S HA 0.020 4.491 4.470 0.002 0.000 0.224 53 S C 1.031 175.462 174.600 -0.281 0.000 1.029 53 S CA 0.401 58.321 58.200 -0.466 0.000 0.988 53 S CB -0.837 62.078 63.200 -0.476 0.000 0.838 53 S HN 0.829 nan 8.310 nan 0.000 0.462 54 A N 2.109 124.757 122.820 -0.286 0.000 2.450 54 A HA 0.371 4.692 4.320 0.002 0.000 0.255 54 A C 0.246 177.953 177.584 0.206 0.000 1.096 54 A CA -0.445 51.634 52.037 0.070 0.000 0.778 54 A CB 0.008 19.179 19.000 0.285 0.000 1.031 54 A HN 0.610 nan 8.150 nan 0.000 0.494 55 Q N 0.731 120.638 119.800 0.178 0.000 2.340 55 Q HA 0.412 4.753 4.340 0.002 0.000 0.249 55 Q C -0.702 175.543 176.000 0.409 0.000 0.957 55 Q CA -0.289 55.667 55.803 0.255 0.000 0.882 55 Q CB 1.369 30.245 28.738 0.230 0.000 1.235 55 Q HN 0.531 nan 8.270 nan 0.000 0.439 56 V N 1.881 121.985 119.914 0.316 0.000 2.394 56 V HA 0.093 4.214 4.120 0.002 0.000 0.282 56 V C -0.288 175.844 176.094 0.063 0.000 1.031 56 V CA -0.506 61.929 62.300 0.226 0.000 0.881 56 V CB 1.105 33.014 31.823 0.143 0.000 0.982 56 V HN 0.734 nan 8.190 nan 0.000 0.451 57 H N 4.252 123.071 119.070 -0.418 0.000 3.067 57 H HA 0.150 4.707 4.556 0.002 0.000 0.265 57 H C 0.797 175.882 175.328 -0.405 0.000 1.234 57 H CA -0.688 54.744 56.048 -1.026 0.000 1.452 57 H CB 0.995 29.886 29.762 -1.451 0.000 1.527 57 H HN 0.636 nan 8.280 nan 0.000 0.486 58 L N 7.320 128.478 121.223 -0.110 0.000 2.072 58 L HA 0.010 4.351 4.340 0.002 0.000 0.205 58 L C -0.005 176.966 176.870 0.169 0.000 1.079 58 L CA 1.031 55.924 54.840 0.089 0.000 0.752 58 L CB 0.011 42.193 42.059 0.205 0.000 0.906 58 L HN 0.634 nan 8.230 nan 0.000 0.436 59 W N -1.241 119.931 121.300 -0.212 0.000 3.074 59 W HA 0.521 5.183 4.660 0.003 0.000 0.332 59 W C -1.217 175.118 176.519 -0.306 0.000 1.253 59 W CA -0.990 56.227 57.345 -0.214 0.000 1.180 59 W CB 0.656 30.085 29.460 -0.052 0.000 1.445 59 W HN -0.041 nan 8.180 nan 0.000 0.573 60 E N 2.051 122.172 120.200 -0.131 0.000 2.283 60 E HA 0.171 4.522 4.350 0.002 0.000 0.258 60 E C 0.486 177.119 176.600 0.054 0.000 0.893 60 E CA -0.321 55.962 56.400 -0.196 0.000 0.798 60 E CB 2.482 32.036 29.700 -0.243 0.000 1.242 60 E HN 0.541 nan 8.360 nan 0.000 0.414 61 K N 1.858 122.272 120.400 0.023 0.000 2.057 61 K HA -0.140 4.182 4.320 0.002 0.000 0.207 61 K C 1.782 178.454 176.600 0.120 0.000 1.049 61 K CA 1.954 58.361 56.287 0.201 0.000 0.931 61 K CB 0.063 32.680 32.500 0.195 0.000 0.714 61 K HN 0.503 nan 8.250 nan 0.000 0.440 62 S N -0.070 115.671 115.700 0.068 0.000 2.400 62 S HA -0.140 4.331 4.470 0.002 0.000 0.232 62 S C 1.760 176.394 174.600 0.058 0.000 1.025 62 S CA 1.520 59.756 58.200 0.061 0.000 0.993 62 S CB -0.278 62.954 63.200 0.054 0.000 0.808 62 S HN 0.383 nan 8.310 nan 0.000 0.478 63 S N -0.284 115.449 115.700 0.054 0.000 2.578 63 S HA 0.403 4.874 4.470 0.002 0.000 0.231 63 S C 0.621 175.251 174.600 0.051 0.000 0.994 63 S CA 0.360 58.586 58.200 0.044 0.000 0.956 63 S CB -0.075 63.142 63.200 0.028 0.000 0.870 63 S HN 0.802 nan 8.310 nan 0.000 0.494 64 S N 1.022 116.771 115.700 0.082 0.000 3.614 64 S HA -0.191 4.280 4.470 0.002 0.000 0.360 64 S C 0.005 174.652 174.600 0.079 0.000 1.023 64 S CA 0.395 58.651 58.200 0.094 0.000 1.114 64 S CB -1.381 61.857 63.200 0.063 0.000 0.907 64 S HN 0.790 nan 8.310 nan 0.000 0.470 65 R N -0.064 120.486 120.500 0.082 0.000 2.732 65 R HA 0.774 5.116 4.340 0.002 0.000 0.278 65 R C -0.673 175.691 176.300 0.108 0.000 0.976 65 R CA -0.786 55.347 56.100 0.055 0.000 0.963 65 R CB 1.949 32.246 30.300 -0.004 0.000 1.150 65 R HN 0.167 nan 8.270 nan 0.000 0.478 66 V N 1.233 121.208 119.914 0.103 0.000 2.760 66 V HA 0.482 4.603 4.120 0.002 0.000 0.309 66 V C -0.327 175.863 176.094 0.160 0.000 1.077 66 V CA -1.078 61.330 62.300 0.180 0.000 0.910 66 V CB 1.929 33.867 31.823 0.191 0.000 1.008 66 V HN 0.955 nan 8.190 nan 0.000 0.424 67 A N 3.011 125.965 122.820 0.225 0.000 2.388 67 A HA 0.497 4.819 4.320 0.002 0.000 0.257 67 A C 0.142 177.911 177.584 0.308 0.000 1.095 67 A CA -0.192 51.982 52.037 0.229 0.000 0.791 67 A CB 0.195 19.344 19.000 0.247 0.000 1.029 67 A HN 0.810 nan 8.150 nan 0.000 0.489 68 N N 1.476 120.266 118.700 0.151 0.000 2.425 68 N HA 0.556 5.297 4.740 0.002 0.000 0.268 68 N C -1.343 174.222 175.510 0.091 0.000 0.991 68 N CA -0.152 52.913 53.050 0.025 0.000 0.931 68 N CB 0.623 39.070 38.487 -0.067 0.000 1.130 68 N HN 0.504 nan 8.380 nan 0.000 0.493 69 F N 0.741 120.723 119.950 0.053 0.000 2.613 69 F HA 0.597 5.125 4.527 0.002 0.000 0.314 69 F C -1.127 174.587 175.800 -0.144 0.000 1.075 69 F CA -0.908 57.017 58.000 -0.124 0.000 0.945 69 F CB 1.284 40.227 39.000 -0.094 0.000 1.310 69 F HN 0.263 nan 8.300 nan 0.000 0.467 70 Q N 1.048 120.805 119.800 -0.071 0.000 2.345 70 Q HA 0.563 4.904 4.340 0.002 0.000 0.275 70 Q C -1.647 174.295 176.000 -0.097 0.000 1.063 70 Q CA -1.161 54.610 55.803 -0.055 0.000 0.819 70 Q CB 2.490 31.157 28.738 -0.118 0.000 1.356 70 Q HN 0.825 nan 8.270 nan 0.000 0.418 71 S N 1.260 117.030 115.700 0.117 0.000 2.707 71 S HA 0.338 4.809 4.470 0.002 0.000 0.303 71 S C -1.564 173.175 174.600 0.231 0.000 1.132 71 S CA -0.291 58.077 58.200 0.281 0.000 1.046 71 S CB 1.627 64.914 63.200 0.144 0.000 1.004 71 S HN 0.393 nan 8.310 nan 0.000 0.483 72 Q N 4.685 124.680 119.800 0.326 0.000 2.333 72 Q HA 0.819 5.160 4.340 0.002 0.000 0.267 72 Q C -1.294 174.982 176.000 0.460 0.000 1.012 72 Q CA -0.616 55.294 55.803 0.179 0.000 0.824 72 Q CB 1.131 29.921 28.738 0.086 0.000 1.290 72 Q HN 0.876 nan 8.270 nan 0.000 0.449 73 F N -0.654 119.436 119.950 0.233 0.000 2.741 73 F HA 0.882 5.410 4.527 0.002 0.000 0.313 73 F C -0.747 175.109 175.800 0.094 0.000 1.153 73 F CA -0.569 57.573 58.000 0.237 0.000 0.931 73 F CB 1.276 40.425 39.000 0.249 0.000 1.335 73 F HN 0.635 nan 8.300 nan 0.000 0.460 74 S N 1.004 116.910 115.700 0.343 0.000 2.540 74 S HA 0.905 5.377 4.470 0.002 0.000 0.275 74 S C -1.316 173.416 174.600 0.221 0.000 1.123 74 S CA -0.637 57.637 58.200 0.123 0.000 0.907 74 S CB 1.984 65.205 63.200 0.035 0.000 1.081 74 S HN 1.454 nan 8.310 nan 0.000 0.476 75 F N -0.704 119.278 119.950 0.053 0.000 2.685 75 F HA 0.931 5.459 4.527 0.002 0.000 0.315 75 F C -0.806 175.025 175.800 0.052 0.000 1.126 75 F CA -0.745 57.269 58.000 0.022 0.000 0.950 75 F CB 1.305 40.283 39.000 -0.037 0.000 1.360 75 F HN 0.862 nan 8.300 nan 0.000 0.469 76 S N 1.009 116.910 115.700 0.336 0.000 2.541 76 S HA 0.829 5.300 4.470 0.002 0.000 0.271 76 S C -1.710 173.059 174.600 0.280 0.000 1.133 76 S CA -0.876 57.464 58.200 0.234 0.000 0.876 76 S CB 1.743 65.018 63.200 0.124 0.000 1.105 76 S HN 0.879 nan 8.310 nan 0.000 0.470 77 L N 1.263 122.621 121.223 0.224 0.000 2.362 77 L HA 0.898 5.240 4.340 0.002 0.000 0.275 77 L C -0.010 176.881 176.870 0.036 0.000 0.998 77 L CA -0.751 54.140 54.840 0.085 0.000 0.820 77 L CB 1.780 43.901 42.059 0.103 0.000 1.270 77 L HN 0.992 nan 8.230 nan 0.000 0.415 78 K N 1.130 121.526 120.400 -0.006 0.000 2.468 78 K HA 0.815 5.136 4.320 0.002 0.000 0.252 78 K C -1.026 175.567 176.600 -0.012 0.000 0.932 78 K CA -0.632 55.655 56.287 -0.000 0.000 0.794 78 K CB 2.218 34.730 32.500 0.020 0.000 1.241 78 K HN 0.539 nan 8.250 nan 0.000 0.428 79 S N 2.511 118.196 115.700 -0.024 0.000 2.543 79 S HA 0.640 5.111 4.470 0.002 0.000 0.271 79 S C -2.080 172.493 174.600 -0.045 0.000 1.148 79 S CA -0.760 57.415 58.200 -0.041 0.000 0.914 79 S CB 2.082 65.220 63.200 -0.103 0.000 1.096 79 S HN 0.518 nan 8.310 nan 0.000 0.471 80 P HA 0.127 nan 4.420 nan 0.000 0.222 80 P C 1.082 178.346 177.300 -0.059 0.000 1.153 80 P CA 0.630 63.719 63.100 -0.020 0.000 0.798 80 P CB -0.308 31.408 31.700 0.027 0.000 0.796 81 L N 0.680 121.825 121.223 -0.131 0.000 2.475 81 L HA 0.356 4.697 4.340 0.002 0.000 0.253 81 L C 2.100 178.904 176.870 -0.111 0.000 1.198 81 L CA 0.417 55.166 54.840 -0.151 0.000 0.814 81 L CB -0.985 40.903 42.059 -0.286 0.000 1.134 81 L HN 0.154 nan 8.230 nan 0.000 0.478 82 S N -1.160 114.486 115.700 -0.089 0.000 2.478 82 S HA 0.130 4.601 4.470 0.002 0.000 0.222 82 S C 0.875 175.435 174.600 -0.067 0.000 1.008 82 S CA 0.836 58.997 58.200 -0.066 0.000 0.928 82 S CB -0.803 62.369 63.200 -0.046 0.000 0.781 82 S HN 1.983 nan 8.310 nan 0.000 0.518 83 N N 1.083 119.734 118.700 -0.081 0.000 2.844 83 N HA 0.600 5.341 4.740 0.002 0.000 0.268 83 N C 0.154 175.616 175.510 -0.080 0.000 1.574 83 N CA -0.250 52.763 53.050 -0.061 0.000 0.838 83 N CB 0.373 38.840 38.487 -0.035 0.000 1.177 83 N HN 0.594 nan 8.380 nan 0.000 0.495 84 G N -0.213 108.535 108.800 -0.086 0.000 2.554 84 G HA2 0.637 4.598 3.960 0.002 0.000 0.238 84 G HA3 0.637 4.598 3.960 0.002 0.000 0.238 84 G C 0.321 175.218 174.900 -0.006 0.000 1.259 84 G CA 0.739 45.788 45.100 -0.084 0.000 0.843 84 G HN 1.422 nan 8.290 nan 0.000 0.582 85 A N 0.915 123.762 122.820 0.044 0.000 2.602 85 A HA 0.681 5.002 4.320 0.002 0.000 0.290 85 A C 0.200 177.934 177.584 0.250 0.000 1.114 85 A CA -0.487 51.627 52.037 0.130 0.000 0.683 85 A CB 1.169 20.230 19.000 0.102 0.000 1.281 85 A HN 0.512 nan 8.150 nan 0.000 0.416 86 D N -0.461 120.104 120.400 0.274 0.000 2.431 86 D HA 0.389 5.030 4.640 0.002 0.000 0.227 86 D C 0.739 177.165 176.300 0.209 0.000 1.030 86 D CA 1.513 55.622 54.000 0.181 0.000 0.897 86 D CB 1.285 42.146 40.800 0.102 0.000 1.058 86 D HN 1.113 nan 8.370 nan 0.000 0.500 87 G N 0.837 109.819 108.800 0.303 0.000 2.339 87 G HA2 0.286 4.247 3.960 0.002 0.000 0.302 87 G HA3 0.286 4.247 3.960 0.002 0.000 0.302 87 G C -2.052 172.871 174.900 0.039 0.000 1.425 87 G CA -0.795 44.444 45.100 0.233 0.000 0.899 87 G HN 0.078 nan 8.290 nan 0.000 0.619 88 I N -0.009 120.580 120.570 0.033 0.000 2.689 88 I HA 0.859 5.030 4.170 0.002 0.000 0.299 88 I C -0.260 175.836 176.117 -0.035 0.000 1.059 88 I CA -1.065 60.156 61.300 -0.131 0.000 1.055 88 I CB 1.983 39.769 38.000 -0.357 0.000 1.243 88 I HN 1.369 nan 8.210 nan 0.000 0.425 89 A N 5.624 128.429 122.820 -0.024 0.000 2.549 89 A HA 0.607 4.929 4.320 0.002 0.000 0.297 89 A C -1.713 175.908 177.584 0.062 0.000 1.061 89 A CA -0.432 51.657 52.037 0.086 0.000 0.690 89 A CB 1.251 20.237 19.000 -0.022 0.000 1.287 89 A HN 0.631 nan 8.150 nan 0.000 0.402 90 F N 3.132 123.029 119.950 -0.089 0.000 2.394 90 F HA 0.762 5.290 4.527 0.001 0.000 0.340 90 F C -0.783 174.938 175.800 -0.132 0.000 1.105 90 F CA -1.317 56.359 58.000 -0.540 0.000 1.124 90 F CB 0.708 39.435 39.000 -0.454 0.000 1.145 90 F HN 0.603 nan 8.300 nan 0.000 0.505 91 F N 5.045 124.225 119.950 -1.283 0.000 2.643 91 F HA 0.809 5.338 4.527 0.003 0.000 0.314 91 F C -2.015 173.226 175.800 -0.931 0.000 1.096 91 F CA -2.242 55.226 58.000 -0.886 0.000 0.953 91 F CB 1.027 39.718 39.000 -0.516 0.000 1.345 91 F HN 0.287 nan 8.300 nan 0.000 0.468 92 I N 2.012 122.224 120.570 -0.597 0.000 2.499 92 I HA 0.798 4.969 4.170 0.002 0.000 0.288 92 I C -0.570 175.394 176.117 -0.256 0.000 1.048 92 I CA -0.856 60.126 61.300 -0.529 0.000 1.062 92 I CB 1.538 39.328 38.000 -0.350 0.000 1.238 92 I HN 1.064 nan 8.210 nan 0.000 0.426 93 A N 6.845 129.512 122.820 -0.256 0.000 2.583 93 A HA 0.898 5.219 4.320 0.002 0.000 0.289 93 A C -2.981 174.572 177.584 -0.052 0.000 1.151 93 A CA -1.660 50.334 52.037 -0.072 0.000 0.695 93 A CB 1.519 20.554 19.000 0.057 0.000 1.290 93 A HN 0.374 nan 8.150 nan 0.000 0.419 94 P HA 0.165 nan 4.420 nan 0.000 0.268 94 P C -1.977 175.319 177.300 -0.006 0.000 1.208 94 P CA -0.580 62.531 63.100 0.018 0.000 0.777 94 P CB 0.224 31.941 31.700 0.028 0.000 0.875 95 P HA -0.203 nan 4.420 nan 0.000 0.216 95 P C 0.601 177.884 177.300 -0.029 0.000 1.153 95 P CA 1.660 64.750 63.100 -0.016 0.000 0.858 95 P CB -0.277 31.417 31.700 -0.011 0.000 0.789 96 D N -2.180 118.207 120.400 -0.022 0.000 2.323 96 D HA -0.022 4.619 4.640 0.002 0.000 0.239 96 D C 0.237 176.529 176.300 -0.014 0.000 1.129 96 D CA 0.127 54.113 54.000 -0.023 0.000 0.865 96 D CB -1.432 39.355 40.800 -0.023 0.000 0.913 96 D HN 0.002 nan 8.370 nan 0.000 0.517 97 T N 0.521 115.072 114.554 -0.006 0.000 2.934 97 T HA 0.283 4.634 4.350 0.002 0.000 0.306 97 T C 0.147 174.851 174.700 0.007 0.000 1.042 97 T CA 0.322 62.429 62.100 0.012 0.000 1.145 97 T CB 0.271 69.178 68.868 0.065 0.000 0.982 97 T HN 0.439 nan 8.240 nan 0.000 0.544 98 T N 2.433 116.979 114.554 -0.014 0.000 2.883 98 T HA 0.571 4.922 4.350 0.002 0.000 0.296 98 T C 0.058 174.723 174.700 -0.059 0.000 1.117 98 T CA -1.027 61.057 62.100 -0.026 0.000 1.006 98 T CB 0.736 69.589 68.868 -0.026 0.000 1.191 98 T HN 0.569 nan 8.240 nan 0.000 0.508 99 I N 2.587 123.116 120.570 -0.068 0.000 2.664 99 I HA 0.168 4.339 4.170 0.002 0.000 0.284 99 I C -2.027 174.041 176.117 -0.081 0.000 1.154 99 I CA -1.433 59.807 61.300 -0.100 0.000 1.402 99 I CB 0.066 38.014 38.000 -0.085 0.000 1.395 99 I HN 0.466 nan 8.210 nan 0.000 0.545 100 P HA 0.003 nan 4.420 nan 0.000 0.268 100 P C -0.242 177.031 177.300 -0.045 0.000 1.204 100 P CA -0.124 62.938 63.100 -0.063 0.000 0.768 100 P CB 0.655 32.313 31.700 -0.070 0.000 0.842 101 S N 2.732 118.415 115.700 -0.029 0.000 2.537 101 S HA 0.325 4.796 4.470 0.002 0.000 0.286 101 S C 1.387 175.978 174.600 -0.014 0.000 1.299 101 S CA 0.881 59.069 58.200 -0.021 0.000 1.067 101 S CB -1.127 62.064 63.200 -0.014 0.000 0.864 101 S HN 0.896 nan 8.310 nan 0.000 0.494 102 G N 3.138 111.929 108.800 -0.014 0.000 2.143 102 G HA2 -0.268 3.693 3.960 0.002 0.000 0.248 102 G HA3 -0.268 3.693 3.960 0.002 0.000 0.248 102 G C 0.491 175.390 174.900 -0.001 0.000 0.991 102 G CA 0.560 45.657 45.100 -0.005 0.000 0.689 102 G HN 1.563 nan 8.290 nan 0.000 0.522 103 S N -0.342 115.348 115.700 -0.016 0.000 2.679 103 S HA 0.554 5.026 4.470 0.002 0.000 0.233 103 S C 1.397 175.984 174.600 -0.022 0.000 0.951 103 S CA 0.620 58.811 58.200 -0.015 0.000 0.973 103 S CB 0.558 63.723 63.200 -0.059 0.000 0.778 103 S HN 1.462 nan 8.310 nan 0.000 0.477 104 G N 0.605 109.396 108.800 -0.015 0.000 2.631 104 G HA2 0.484 4.446 3.960 0.002 0.000 0.271 104 G HA3 0.484 4.446 3.960 0.002 0.000 0.271 104 G C 0.918 175.821 174.900 0.005 0.000 1.302 104 G CA -0.128 44.963 45.100 -0.015 0.000 1.002 104 G HN 1.098 nan 8.290 nan 0.000 0.519 105 G N -0.323 108.484 108.800 0.011 0.000 2.634 105 G HA2 -0.044 3.917 3.960 0.002 0.000 0.309 105 G HA3 -0.044 3.917 3.960 0.002 0.000 0.309 105 G C 1.585 176.508 174.900 0.038 0.000 1.265 105 G CA 1.113 46.234 45.100 0.035 0.000 0.998 105 G HN 1.846 nan 8.290 nan 0.000 0.551 106 G N -0.204 108.631 108.800 0.058 0.000 2.535 106 G HA2 0.176 4.138 3.960 0.002 0.000 0.218 106 G HA3 0.176 4.138 3.960 0.002 0.000 0.218 106 G C 1.623 176.566 174.900 0.073 0.000 1.122 106 G CA 1.161 46.304 45.100 0.071 0.000 0.769 106 G HN 0.700 nan 8.290 nan 0.000 0.549 107 L N -0.187 121.079 121.223 0.072 0.000 2.599 107 L HA 0.279 4.620 4.340 0.002 0.000 0.230 107 L C 1.234 178.170 176.870 0.110 0.000 1.141 107 L CA -0.124 54.797 54.840 0.134 0.000 0.877 107 L CB -0.178 41.950 42.059 0.116 0.000 1.009 107 L HN 0.146 nan 8.230 nan 0.000 0.447 108 L N 0.030 121.259 121.223 0.011 0.000 4.491 108 L HA -0.338 4.003 4.340 0.002 0.000 0.433 108 L C 1.246 178.003 176.870 -0.188 0.000 1.135 108 L CA 0.461 55.247 54.840 -0.089 0.000 0.971 108 L CB -2.481 39.533 42.059 -0.074 0.000 1.949 108 L HN 0.564 nan 8.230 nan 0.000 0.953 109 G N -1.072 107.631 108.800 -0.163 0.000 2.159 109 G HA2 -0.322 3.639 3.960 0.002 0.000 0.256 109 G HA3 -0.322 3.639 3.960 0.002 0.000 0.256 109 G C 0.603 175.285 174.900 -0.364 0.000 0.977 109 G CA 0.487 45.453 45.100 -0.223 0.000 0.652 109 G HN 0.391 nan 8.290 nan 0.000 0.531 110 L N -1.867 119.087 121.223 -0.449 0.000 2.500 110 L HA 0.468 4.809 4.340 0.002 0.000 0.219 110 L C 0.652 176.992 176.870 -0.882 0.000 1.057 110 L CA 0.228 54.571 54.840 -0.828 0.000 0.854 110 L CB 0.188 41.543 42.059 -1.173 0.000 1.078 110 L HN 0.147 nan 8.230 nan 0.000 0.480 111 F N 0.030 119.898 119.950 -0.137 0.000 2.508 111 F HA 0.645 5.173 4.527 0.002 0.000 0.325 111 F C 0.525 176.288 175.800 -0.062 0.000 1.090 111 F CA -1.095 56.854 58.000 -0.084 0.000 0.945 111 F CB 1.063 40.026 39.000 -0.060 0.000 1.156 111 F HN -0.237 nan 8.300 nan 0.000 0.463 112 A N 2.821 125.716 122.820 0.124 0.000 2.304 112 A HA 0.701 5.022 4.320 0.002 0.000 0.271 112 A C -2.220 175.410 177.584 0.076 0.000 1.091 112 A CA -1.319 50.757 52.037 0.064 0.000 0.812 112 A CB -0.286 18.736 19.000 0.038 0.000 1.056 112 A HN 0.582 nan 8.150 nan 0.000 0.489 123 Q N 1.335 121.168 119.800 0.055 0.000 2.390 123 Q HA 0.584 4.925 4.340 0.002 0.000 0.249 123 Q C -0.998 175.030 176.000 0.047 0.000 0.996 123 Q CA -0.360 55.478 55.803 0.059 0.000 0.899 123 Q CB 1.497 30.273 28.738 0.064 0.000 1.216 123 Q HN 0.347 nan 8.270 nan 0.000 0.465 124 V N 3.833 123.780 119.914 0.055 0.000 3.177 124 V HA 0.509 4.630 4.120 0.002 0.000 0.287 124 V C -1.992 174.136 176.094 0.057 0.000 1.465 124 V CA -0.588 61.738 62.300 0.043 0.000 1.020 124 V CB 2.309 34.137 31.823 0.009 0.000 1.152 124 V HN 0.698 nan 8.190 nan 0.000 0.448 125 I N 4.758 125.347 120.570 0.031 0.000 2.499 125 I HA 0.873 5.044 4.170 0.002 0.000 0.288 125 I C -0.130 176.007 176.117 0.033 0.000 1.048 125 I CA -0.395 60.934 61.300 0.049 0.000 1.062 125 I CB 1.868 39.892 38.000 0.040 0.000 1.238 125 I HN 0.941 nan 8.210 nan 0.000 0.426 126 A N 5.493 128.359 122.820 0.078 0.000 2.556 126 A HA 0.874 5.195 4.320 0.002 0.000 0.294 126 A C -1.562 176.085 177.584 0.105 0.000 1.091 126 A CA -0.532 51.548 52.037 0.071 0.000 0.704 126 A CB 2.175 21.205 19.000 0.050 0.000 1.300 126 A HN 0.336 nan 8.150 nan 0.000 0.406 127 V N 2.363 122.365 119.914 0.147 0.000 2.380 127 V HA 0.359 4.480 4.120 0.002 0.000 0.286 127 V C -0.400 175.692 176.094 -0.003 0.000 1.015 127 V CA -0.420 61.928 62.300 0.080 0.000 0.834 127 V CB 1.059 33.032 31.823 0.251 0.000 1.009 127 V HN 0.972 nan 8.190 nan 0.000 0.428 128 E N 4.033 124.109 120.200 -0.206 0.000 2.204 128 E HA 0.665 5.016 4.350 0.002 0.000 0.276 128 E C -1.566 174.685 176.600 -0.581 0.000 0.974 128 E CA -0.732 55.538 56.400 -0.217 0.000 0.815 128 E CB 1.737 31.341 29.700 -0.159 0.000 1.119 128 E HN 0.399 nan 8.360 nan 0.000 0.393 129 F N 2.083 121.865 119.950 -0.280 0.000 2.359 129 F HA 0.278 4.806 4.527 0.002 0.000 0.369 129 F C -0.444 175.285 175.800 -0.118 0.000 1.084 129 F CA -0.916 56.847 58.000 -0.395 0.000 1.096 129 F CB 0.916 39.625 39.000 -0.485 0.000 1.335 129 F HN 0.296 nan 8.300 nan 0.000 0.457 130 D N 0.602 120.950 120.400 -0.086 0.000 2.193 130 D HA 0.345 4.986 4.640 0.002 0.000 0.249 130 D C 0.998 177.433 176.300 0.225 0.000 1.034 130 D CA -0.104 53.895 54.000 -0.003 0.000 0.902 130 D CB 1.990 42.601 40.800 -0.315 0.000 1.182 130 D HN 0.522 nan 8.370 nan 0.000 0.436 131 T N -3.999 110.676 114.554 0.202 0.000 3.058 131 T HA 0.260 4.611 4.350 0.002 0.000 0.278 131 T C 0.653 175.428 174.700 0.126 0.000 0.974 131 T CA -0.459 61.734 62.100 0.155 0.000 0.893 131 T CB -0.698 68.242 68.868 0.120 0.000 1.138 131 T HN 0.308 nan 8.240 nan 0.000 0.529 132 F N 0.674 120.709 119.950 0.142 0.000 2.371 132 F HA 0.706 5.234 4.527 0.002 0.000 0.329 132 F C 0.725 176.639 175.800 0.190 0.000 1.107 132 F CA -1.951 56.134 58.000 0.141 0.000 1.137 132 F CB -0.466 nan 39.000 nan 0.000 1.214 132 F HN 0.577 nan 8.300 nan 0.000 0.536 133 Y N 0.626 121.023 120.300 0.162 0.000 2.316 133 Y HA 0.661 5.212 4.550 0.002 0.000 0.331 133 Y C 0.097 176.110 175.900 0.190 0.000 1.083 133 Y CA -1.443 56.765 58.100 0.179 0.000 1.206 133 Y CB 0.291 38.818 38.460 0.112 0.000 1.195 133 Y HN 1.964 nan 8.280 nan 0.000 0.497 134 A N 2.849 125.813 122.820 0.241 0.000 2.342 134 A HA 0.640 4.961 4.320 0.002 0.000 0.323 134 A C 0.963 178.573 177.584 0.043 0.000 1.125 134 A CA 0.071 52.223 52.037 0.191 0.000 0.785 134 A CB 0.660 19.890 19.000 0.384 0.000 1.221 134 A HN 1.927 nan 8.150 nan 0.000 0.463 135 Q N 1.192 121.000 119.800 0.014 0.000 1.942 135 Q HA -0.114 4.227 4.340 0.002 0.000 0.203 135 Q C 1.762 177.705 176.000 -0.097 0.000 0.987 135 Q CA 3.439 59.223 55.803 -0.031 0.000 0.844 135 Q CB -1.774 nan 28.738 nan 0.000 0.911 135 Q HN 1.237 nan 8.270 nan 0.000 0.423 136 D N -0.572 119.758 120.400 -0.116 0.000 2.096 136 D HA 0.307 4.948 4.640 0.002 0.000 0.200 136 D C 1.505 177.596 176.300 -0.348 0.000 0.980 136 D CA 2.893 56.784 54.000 -0.182 0.000 0.860 136 D CB -1.154 nan 40.800 nan 0.000 1.005 136 D HN 1.961 nan 8.370 nan 0.000 0.449 137 S N -0.184 115.192 115.700 -0.539 0.000 3.391 137 S HA -0.092 4.379 4.470 0.002 0.000 0.458 137 S C 0.602 174.676 174.600 -0.875 0.000 0.812 137 S CA 0.768 58.225 58.200 -1.237 0.000 1.366 137 S CB -2.116 60.231 63.200 -1.421 0.000 0.943 137 S HN 0.585 nan 8.310 nan 0.000 0.680 138 N N 0.488 118.822 118.700 -0.609 0.000 2.280 138 N HA 0.073 4.814 4.740 0.002 0.000 0.192 138 N C 0.897 176.252 175.510 -0.259 0.000 1.109 138 N CA 0.861 53.706 53.050 -0.341 0.000 0.855 138 N CB 0.563 38.931 38.487 -0.199 0.000 0.974 138 N HN 0.713 nan 8.380 nan 0.000 0.482 139 T N -0.628 113.741 114.554 -0.308 0.000 3.043 139 T HA 0.142 4.493 4.350 0.002 0.000 0.272 139 T C -0.244 174.530 174.700 0.123 0.000 0.990 139 T CA -0.299 61.798 62.100 -0.005 0.000 0.897 139 T CB 0.640 69.627 68.868 0.198 0.000 1.111 139 T HN 0.427 nan 8.240 nan 0.000 0.529 140 W N -0.332 120.867 121.300 -0.167 0.000 3.005 140 W HA 0.629 5.290 4.660 0.002 0.000 0.343 140 W C -2.099 174.338 176.519 -0.136 0.000 1.243 140 W CA -1.035 56.201 57.345 -0.181 0.000 1.186 140 W CB 0.343 29.548 29.460 -0.424 0.000 1.453 140 W HN -0.301 nan 8.180 nan 0.000 0.575 141 D N 3.553 124.028 120.400 0.125 0.000 2.352 141 D HA 0.140 4.781 4.640 0.002 0.000 0.245 141 D C -0.876 175.525 176.300 0.169 0.000 1.224 141 D CA -1.731 52.301 54.000 0.054 0.000 0.879 141 D CB 1.506 42.374 40.800 0.112 0.000 1.057 141 D HN 0.221 nan 8.370 nan 0.000 0.491 142 P HA -0.164 nan 4.420 nan 0.000 0.223 142 P C 0.947 178.347 177.300 0.167 0.000 1.144 142 P CA 0.963 64.129 63.100 0.109 0.000 0.783 142 P CB -0.122 31.536 31.700 -0.070 0.000 0.771 143 N N -1.239 117.526 118.700 0.109 0.000 2.550 143 N HA 0.038 4.779 4.740 0.002 0.000 0.186 143 N C 0.877 176.456 175.510 0.115 0.000 1.110 143 N CA 0.985 54.090 53.050 0.092 0.000 0.912 143 N CB -0.711 nan 38.487 nan 0.000 0.968 143 N HN 0.447 nan 8.380 nan 0.000 0.448 144 Y N -0.892 119.513 120.300 0.175 0.000 2.562 144 Y HA 0.741 5.293 4.550 0.002 0.000 0.345 144 Y C -2.809 173.233 175.900 0.236 0.000 1.045 144 Y CA -2.741 55.457 58.100 0.164 0.000 1.028 144 Y CB 1.038 39.586 38.460 0.147 0.000 1.297 144 Y HN 0.118 nan 8.280 nan 0.000 0.463 145 P HA 0.248 nan 4.420 nan 0.000 0.271 145 P C -0.932 176.578 177.300 0.351 0.000 1.233 145 P CA 0.958 64.196 63.100 0.230 0.000 0.789 145 P CB 0.999 32.737 31.700 0.063 0.000 0.951 146 H N -0.985 118.165 119.070 0.133 0.000 3.017 146 H HA 0.523 5.080 4.556 0.002 0.000 0.346 146 H C -1.325 173.945 175.328 -0.097 0.000 1.286 146 H CA -1.073 54.997 56.048 0.038 0.000 1.120 146 H CB 0.538 30.173 29.762 -0.212 0.000 1.860 146 H HN 0.215 nan 8.280 nan 0.000 0.542 147 I N 1.054 121.462 120.570 -0.269 0.000 2.377 147 I HA 0.550 4.721 4.170 0.002 0.000 0.293 147 I C 0.419 176.298 176.117 -0.397 0.000 0.987 147 I CA -0.511 60.416 61.300 -0.622 0.000 1.185 147 I CB 1.903 39.508 38.000 -0.659 0.000 1.341 147 I HN 0.779 nan 8.210 nan 0.000 0.455 148 G N 6.413 114.933 108.800 -0.466 0.000 2.620 148 G HA2 0.701 4.662 3.960 0.002 0.000 0.301 148 G HA3 0.701 4.662 3.960 0.002 0.000 0.301 148 G C -1.082 173.710 174.900 -0.181 0.000 1.347 148 G CA -0.512 44.459 45.100 -0.215 0.000 0.971 148 G HN 0.437 nan 8.290 nan 0.000 0.488 149 I N 1.569 122.079 120.570 -0.102 0.000 2.353 149 I HA 0.275 4.446 4.170 0.002 0.000 0.293 149 I C -0.884 175.203 176.117 -0.051 0.000 0.992 149 I CA -0.715 60.554 61.300 -0.053 0.000 1.268 149 I CB 1.822 39.806 38.000 -0.026 0.000 1.387 149 I HN 0.243 nan 8.210 nan 0.000 0.478 150 D N 5.960 126.370 120.400 0.016 0.000 2.278 150 D HA 0.471 5.112 4.640 0.002 0.000 0.245 150 D C -0.734 175.613 176.300 0.078 0.000 1.052 150 D CA -0.177 53.855 54.000 0.054 0.000 0.834 150 D CB 2.646 43.552 40.800 0.177 0.000 1.194 150 D HN 0.022 nan 8.370 nan 0.000 0.481 151 V N 2.590 122.541 119.914 0.063 0.000 2.447 151 V HA 0.275 4.396 4.120 0.002 0.000 0.292 151 V C 0.681 176.829 176.094 0.090 0.000 1.021 151 V CA -0.563 61.787 62.300 0.083 0.000 0.850 151 V CB 0.898 32.778 31.823 0.095 0.000 1.005 151 V HN 0.789 nan 8.190 nan 0.000 0.426 152 N N 3.347 122.111 118.700 0.107 0.000 1.222 152 N HA -0.294 4.447 4.740 0.002 0.000 0.134 152 N C 1.388 176.988 175.510 0.149 0.000 0.787 152 N CA 1.591 54.707 53.050 0.111 0.000 0.929 152 N CB -1.194 37.341 38.487 0.079 0.000 1.170 152 N HN 0.867 nan 8.380 nan 0.000 0.541 153 S N 0.512 116.271 115.700 0.099 0.000 2.603 153 S HA 0.333 4.804 4.470 0.002 0.000 0.220 153 S C 0.590 175.185 174.600 -0.008 0.000 0.967 153 S CA 0.148 58.390 58.200 0.071 0.000 0.920 153 S CB -0.259 62.971 63.200 0.051 0.000 0.773 153 S HN 0.471 nan 8.310 nan 0.000 0.529 154 I N 2.997 123.569 120.570 0.002 0.000 2.307 154 I HA 0.250 4.421 4.170 0.002 0.000 0.287 154 I C 0.227 176.303 176.117 -0.067 0.000 1.054 154 I CA -0.364 60.915 61.300 -0.035 0.000 1.218 154 I CB 0.498 38.490 38.000 -0.014 0.000 1.398 154 I HN -0.111 nan 8.210 nan 0.000 0.475 155 R N 3.764 124.178 120.500 -0.142 0.000 2.441 155 R HA 0.310 4.651 4.340 0.002 0.000 0.284 155 R C 0.516 176.796 176.300 -0.033 0.000 1.070 155 R CA -0.328 55.676 56.100 -0.159 0.000 1.047 155 R CB 0.860 30.958 30.300 -0.336 0.000 1.016 155 R HN 0.630 nan 8.270 nan 0.000 0.477 156 S N 0.427 116.115 115.700 -0.021 0.000 3.628 156 S HA -0.116 4.355 4.470 0.002 0.000 0.373 156 S C 1.284 175.872 174.600 -0.020 0.000 0.968 156 S CA 0.524 58.741 58.200 0.029 0.000 1.215 156 S CB -1.535 61.794 63.200 0.214 0.000 0.912 156 S HN 0.682 nan 8.310 nan 0.000 0.495 157 V N -2.358 117.465 119.914 -0.152 0.000 2.594 157 V HA 0.196 4.317 4.120 0.002 0.000 0.253 157 V C 0.755 176.654 176.094 -0.325 0.000 1.069 157 V CA 1.936 64.065 62.300 -0.285 0.000 1.082 157 V CB -0.295 31.196 31.823 -0.554 0.000 0.680 157 V HN 0.601 nan 8.190 nan 0.000 0.469 158 K N -0.039 120.210 120.400 -0.253 0.000 2.542 158 K HA 0.574 4.895 4.320 0.002 0.000 0.259 158 K C -0.696 175.898 176.600 -0.009 0.000 0.932 158 K CA 0.161 56.380 56.287 -0.114 0.000 0.820 158 K CB 2.365 34.788 32.500 -0.128 0.000 1.345 158 K HN 0.469 nan 8.250 nan 0.000 0.432 159 T N -1.476 113.120 114.554 0.070 0.000 2.778 159 T HA 0.708 5.059 4.350 0.002 0.000 0.293 159 T C -1.445 173.330 174.700 0.125 0.000 1.144 159 T CA -0.780 61.387 62.100 0.112 0.000 1.010 159 T CB 1.674 70.680 68.868 0.230 0.000 1.325 159 T HN 0.363 nan 8.240 nan 0.000 0.515 160 V N -0.151 119.850 119.914 0.145 0.000 2.891 160 V HA 0.765 4.886 4.120 0.002 0.000 0.304 160 V C -0.194 176.050 176.094 0.249 0.000 1.171 160 V CA -0.167 62.241 62.300 0.180 0.000 0.943 160 V CB 1.442 33.363 31.823 0.164 0.000 1.037 160 V HN 1.527 nan 8.190 nan 0.000 0.427 161 K N 3.858 124.428 120.400 0.282 0.000 2.414 161 K HA 0.468 4.789 4.320 0.002 0.000 0.272 161 K C -0.963 175.905 176.600 0.446 0.000 0.993 161 K CA 0.630 57.113 56.287 0.327 0.000 0.964 161 K CB 0.541 33.203 32.500 0.270 0.000 0.925 161 K HN 1.287 nan 8.250 nan 0.000 0.487 162 W N 0.773 122.150 121.300 0.129 0.000 3.062 162 W HA 0.538 5.199 4.660 0.002 0.000 0.336 162 W C -1.740 174.808 176.519 0.048 0.000 1.224 162 W CA -0.949 56.354 57.345 -0.070 0.000 1.159 162 W CB 1.569 30.869 29.460 -0.267 0.000 1.454 162 W HN 0.712 nan 8.180 nan 0.000 0.569 163 D N 2.464 122.495 120.400 -0.615 0.000 2.375 163 D HA 0.327 4.968 4.640 0.002 0.000 0.247 163 D C -0.798 174.938 176.300 -0.941 0.000 1.061 163 D CA -0.704 52.999 54.000 -0.495 0.000 0.834 163 D CB 1.628 42.408 40.800 -0.033 0.000 1.247 163 D HN 0.240 nan 8.370 nan 0.000 0.489 164 R N 2.432 122.502 120.500 -0.717 0.000 2.265 164 R HA 0.428 4.769 4.340 0.002 0.000 0.314 164 R C -0.606 175.511 176.300 -0.305 0.000 1.053 164 R CA -0.464 55.283 56.100 -0.587 0.000 0.931 164 R CB 0.496 30.560 30.300 -0.392 0.000 1.024 164 R HN 0.435 nan 8.270 nan 0.000 0.457 165 R N 3.377 123.751 120.500 -0.210 0.000 2.422 165 R HA 0.100 4.441 4.340 0.002 0.000 0.307 165 R C -1.248 174.995 176.300 -0.094 0.000 1.004 165 R CA -0.824 55.140 56.100 -0.227 0.000 0.882 165 R CB 1.412 31.406 30.300 -0.510 0.000 1.164 165 R HN 0.664 nan 8.270 nan 0.000 0.489 166 D N 1.149 121.502 120.400 -0.079 0.000 2.487 166 D HA 0.085 4.726 4.640 0.002 0.000 0.243 166 D C 1.312 177.603 176.300 -0.016 0.000 1.154 166 D CA 2.190 56.169 54.000 -0.036 0.000 0.876 166 D CB 0.583 41.357 40.800 -0.043 0.000 1.161 166 D HN 0.740 nan 8.370 nan 0.000 0.478 167 G N 2.653 111.464 108.800 0.019 0.000 2.212 167 G HA2 -0.322 3.640 3.960 0.002 0.000 0.266 167 G HA3 -0.322 3.640 3.960 0.002 0.000 0.266 167 G C 0.323 175.250 174.900 0.044 0.000 0.978 167 G CA 0.232 45.350 45.100 0.030 0.000 0.632 167 G HN 0.563 nan 8.290 nan 0.000 0.537 168 Q N 1.166 120.997 119.800 0.052 0.000 2.256 168 Q HA 0.658 4.999 4.340 0.002 0.000 0.254 168 Q C 0.270 176.374 176.000 0.173 0.000 0.916 168 Q CA 0.066 55.926 55.803 0.094 0.000 0.932 168 Q CB 1.447 30.192 28.738 0.012 0.000 1.207 168 Q HN 0.281 nan 8.270 nan 0.000 0.426 169 S N 2.016 117.788 115.700 0.120 0.000 2.548 169 S HA 0.366 4.837 4.470 0.002 0.000 0.277 169 S C -0.628 173.937 174.600 -0.059 0.000 1.315 169 S CA -0.580 57.626 58.200 0.010 0.000 1.050 169 S CB 0.392 63.599 63.200 0.011 0.000 0.918 169 S HN 0.453 nan 8.310 nan 0.000 0.497 170 L N 4.009 124.977 121.223 -0.426 0.000 2.287 170 L HA 0.385 4.726 4.340 0.002 0.000 0.287 170 L C -0.447 176.106 176.870 -0.528 0.000 1.022 170 L CA -0.131 54.324 54.840 -0.642 0.000 0.814 170 L CB 1.017 42.464 42.059 -1.020 0.000 1.217 170 L HN 0.541 nan 8.230 nan 0.000 0.420 171 N N 3.725 122.226 118.700 -0.332 0.000 2.434 171 N HA 0.645 5.386 4.740 0.002 0.000 0.272 171 N C -0.656 174.658 175.510 -0.326 0.000 1.040 171 N CA -0.574 52.322 53.050 -0.256 0.000 0.956 171 N CB 1.770 40.174 38.487 -0.139 0.000 1.108 171 N HN 0.436 nan 8.380 nan 0.000 0.481 172 V N 1.824 121.441 119.914 -0.494 0.000 2.735 172 V HA 0.598 4.720 4.120 0.002 0.000 0.310 172 V C -0.611 175.161 176.094 -0.537 0.000 1.061 172 V CA -0.836 61.118 62.300 -0.578 0.000 0.913 172 V CB 1.807 33.055 31.823 -0.958 0.000 1.005 172 V HN 0.609 nan 8.190 nan 0.000 0.428 173 L N 5.085 126.142 121.223 -0.278 0.000 2.404 173 L HA 0.742 5.084 4.340 0.002 0.000 0.272 173 L C -0.923 175.908 176.870 -0.065 0.000 0.980 173 L CA -0.096 54.650 54.840 -0.156 0.000 0.836 173 L CB 1.837 43.842 42.059 -0.090 0.000 1.238 173 L HN 0.443 nan 8.230 nan 0.000 0.408 174 V N 3.814 123.723 119.914 -0.009 0.000 2.384 174 V HA 0.723 4.844 4.120 0.002 0.000 0.287 174 V C 0.088 176.240 176.094 0.096 0.000 1.020 174 V CA -0.144 62.217 62.300 0.102 0.000 0.850 174 V CB 1.760 33.707 31.823 0.207 0.000 0.987 174 V HN 0.882 nan 8.190 nan 0.000 0.436 175 T N 2.025 116.605 114.554 0.043 0.000 2.876 175 T HA 0.772 5.123 4.350 0.002 0.000 0.289 175 T C -1.168 173.452 174.700 -0.134 0.000 1.014 175 T CA -0.604 61.453 62.100 -0.070 0.000 0.986 175 T CB 1.954 70.767 68.868 -0.091 0.000 1.021 175 T HN 0.365 nan 8.240 nan 0.000 0.458 176 F N 3.011 122.606 119.950 -0.592 0.000 2.536 176 F HA 0.618 5.146 4.527 0.001 0.000 0.322 176 F C -0.956 174.577 175.800 -0.444 0.000 1.144 176 F CA -1.136 56.484 58.000 -0.632 0.000 0.924 176 F CB 1.839 40.096 39.000 -1.240 0.000 1.181 176 F HN 0.710 nan 8.300 nan 0.000 0.438 177 N N 8.122 126.189 118.700 -1.054 0.000 2.476 177 N HA 0.377 5.118 4.740 0.002 0.000 0.257 177 N C -2.133 172.732 175.510 -1.075 0.000 0.970 177 N CA -2.605 49.975 53.050 -0.783 0.000 0.938 177 N CB 2.144 40.362 38.487 -0.448 0.000 1.144 177 N HN 0.334 nan 8.380 nan 0.000 0.500 178 P HA -0.100 nan 4.420 nan 0.000 0.222 178 P C 1.100 178.240 177.300 -0.267 0.000 1.147 178 P CA 0.698 63.529 63.100 -0.448 0.000 0.790 178 P CB 0.572 32.226 31.700 -0.077 0.000 0.780 179 S N 0.035 115.581 115.700 -0.257 0.000 2.387 179 S HA -0.078 4.393 4.470 0.002 0.000 0.226 179 S C 1.868 176.368 174.600 -0.166 0.000 1.026 179 S CA 2.132 60.231 58.200 -0.167 0.000 0.972 179 S CB -0.884 62.230 63.200 -0.144 0.000 0.814 179 S HN 0.371 nan 8.310 nan 0.000 0.477 180 T N -2.324 112.097 114.554 -0.222 0.000 3.001 180 T HA 0.368 4.719 4.350 0.002 0.000 0.251 180 T C 0.716 175.304 174.700 -0.187 0.000 1.040 180 T CA -0.030 61.964 62.100 -0.178 0.000 0.985 180 T CB -0.186 68.581 68.868 -0.168 0.000 1.011 180 T HN 0.467 nan 8.240 nan 0.000 0.509 181 R N 0.722 121.043 120.500 -0.299 0.000 3.951 181 R HA -0.104 4.237 4.340 0.002 0.000 0.352 181 R C -0.962 175.288 176.300 -0.084 0.000 1.178 181 R CA 0.522 56.506 56.100 -0.194 0.000 0.949 181 R CB -2.142 28.161 30.300 0.005 0.000 1.452 181 R HN 0.430 nan 8.270 nan 0.000 0.540 182 N N 1.273 119.842 118.700 -0.218 0.000 2.458 182 N HA 0.138 4.880 4.740 0.002 0.000 0.270 182 N C -0.486 175.033 175.510 0.015 0.000 1.102 182 N CA -0.131 52.871 53.050 -0.079 0.000 0.967 182 N CB 1.062 39.488 38.487 -0.102 0.000 1.078 182 N HN 0.040 nan 8.380 nan 0.000 0.471 183 L N 3.545 124.881 121.223 0.188 0.000 2.262 183 L HA 0.364 4.705 4.340 0.002 0.000 0.288 183 L C -0.788 176.173 176.870 0.151 0.000 1.035 183 L CA -0.378 54.618 54.840 0.259 0.000 0.820 183 L CB 0.414 42.663 42.059 0.317 0.000 1.204 183 L HN 0.317 nan 8.230 nan 0.000 0.424 184 D N 4.085 124.539 120.400 0.091 0.000 2.192 184 D HA 0.535 5.176 4.640 0.002 0.000 0.246 184 D C -0.853 175.492 176.300 0.076 0.000 1.042 184 D CA -0.034 54.004 54.000 0.063 0.000 0.847 184 D CB 2.425 43.231 40.800 0.010 0.000 1.186 184 D HN 0.239 nan 8.370 nan 0.000 0.461 185 V N 2.080 122.038 119.914 0.073 0.000 2.531 185 V HA 0.479 4.600 4.120 0.002 0.000 0.301 185 V C -0.310 175.814 176.094 0.050 0.000 1.034 185 V CA -0.759 61.584 62.300 0.072 0.000 0.865 185 V CB 2.122 33.990 31.823 0.075 0.000 0.995 185 V HN 0.285 nan 8.190 nan 0.000 0.424 186 V N 3.580 123.512 119.914 0.030 0.000 2.525 186 V HA 0.889 5.011 4.120 0.002 0.000 0.299 186 V C -0.004 176.095 176.094 0.007 0.000 1.034 186 V CA -0.434 61.882 62.300 0.026 0.000 0.863 186 V CB 1.778 33.602 31.823 0.001 0.000 0.999 186 V HN 1.025 nan 8.190 nan 0.000 0.423 187 A N 3.393 126.250 122.820 0.061 0.000 2.386 187 A HA 1.016 5.337 4.320 0.002 0.000 0.311 187 A C -0.190 177.443 177.584 0.082 0.000 1.068 187 A CA -0.382 51.669 52.037 0.022 0.000 0.743 187 A CB 2.025 21.054 19.000 0.049 0.000 1.258 187 A HN 1.063 nan 8.150 nan 0.000 0.429 188 T N -0.925 113.606 114.554 -0.038 0.000 2.923 188 T HA 0.666 5.017 4.350 0.002 0.000 0.311 188 T C -0.806 173.850 174.700 -0.073 0.000 1.183 188 T CA -0.443 61.660 62.100 0.006 0.000 1.020 188 T CB 0.622 69.496 68.868 0.011 0.000 1.165 188 T HN 0.445 nan 8.240 nan 0.000 0.482 189 Y N 1.043 121.428 120.300 0.143 0.000 2.340 189 Y HA 0.376 4.927 4.550 0.002 0.000 0.327 189 Y C 2.401 178.327 175.900 0.043 0.000 1.321 189 Y CA -0.012 58.143 58.100 0.092 0.000 1.433 189 Y CB 1.169 39.706 38.460 0.129 0.000 1.373 189 Y HN 0.911 nan 8.280 nan 0.000 0.538 190 S N -0.989 114.847 115.700 0.227 0.000 2.500 190 S HA -0.178 4.293 4.470 0.002 0.000 0.239 190 S C 0.873 175.527 174.600 0.091 0.000 0.989 190 S CA 1.344 59.613 58.200 0.114 0.000 0.951 190 S CB -0.453 62.799 63.200 0.086 0.000 0.759 190 S HN 0.803 nan 8.310 nan 0.000 0.523 191 D N -0.037 120.430 120.400 0.112 0.000 2.339 191 D HA 0.272 4.913 4.640 0.002 0.000 0.217 191 D C 1.427 177.767 176.300 0.065 0.000 1.050 191 D CA 0.601 54.643 54.000 0.069 0.000 0.856 191 D CB -0.490 40.341 40.800 0.051 0.000 0.922 191 D HN 0.558 nan 8.370 nan 0.000 0.518 192 G N -0.362 108.489 108.800 0.085 0.000 2.194 192 G HA2 -0.256 3.705 3.960 0.002 0.000 0.236 192 G HA3 -0.256 3.705 3.960 0.002 0.000 0.236 192 G C 0.431 175.359 174.900 0.048 0.000 0.987 192 G CA 0.113 45.245 45.100 0.053 0.000 0.635 192 G HN 0.412 nan 8.290 nan 0.000 0.520 193 T N 1.725 116.336 114.554 0.095 0.000 2.871 193 T HA 0.371 4.722 4.350 0.002 0.000 0.296 193 T C 0.480 175.159 174.700 -0.034 0.000 0.998 193 T CA 0.712 62.838 62.100 0.043 0.000 1.162 193 T CB 0.951 69.932 68.868 0.188 0.000 0.947 193 T HN 0.578 nan 8.240 nan 0.000 0.536 194 R N 2.332 122.692 120.500 -0.233 0.000 2.670 194 R HA 0.497 4.838 4.340 0.002 0.000 0.289 194 R C -1.657 174.378 176.300 -0.442 0.000 0.965 194 R CA -0.737 55.238 56.100 -0.208 0.000 0.899 194 R CB 1.088 31.338 30.300 -0.084 0.000 1.173 194 R HN 0.598 nan 8.270 nan 0.000 0.456 195 Y N 1.177 121.526 120.300 0.081 0.000 2.425 195 Y HA 0.388 4.939 4.550 0.002 0.000 0.344 195 Y C -0.479 175.445 175.900 0.040 0.000 0.969 195 Y CA -0.821 57.334 58.100 0.091 0.000 1.052 195 Y CB 2.377 40.914 38.460 0.129 0.000 1.215 195 Y HN 0.466 nan 8.280 nan 0.000 0.451 196 E N 1.840 122.138 120.200 0.163 0.000 2.293 196 E HA 0.740 5.092 4.350 0.002 0.000 0.270 196 E C -1.664 174.991 176.600 0.093 0.000 0.879 196 E CA -1.149 55.310 56.400 0.099 0.000 0.756 196 E CB 3.447 33.184 29.700 0.061 0.000 1.208 196 E HN 0.342 nan 8.360 nan 0.000 0.428 197 V N 1.616 121.573 119.914 0.072 0.000 2.852 197 V HA 0.608 4.729 4.120 0.002 0.000 0.300 197 V C -1.721 174.424 176.094 0.085 0.000 1.205 197 V CA -0.248 62.096 62.300 0.074 0.000 0.940 197 V CB 2.048 33.899 31.823 0.046 0.000 1.047 197 V HN 0.849 nan 8.190 nan 0.000 0.429 198 S N 5.545 121.313 115.700 0.112 0.000 2.588 198 S HA 0.879 5.350 4.470 0.002 0.000 0.275 198 S C -1.388 173.350 174.600 0.230 0.000 1.130 198 S CA -0.704 57.578 58.200 0.137 0.000 0.855 198 S CB 2.077 65.326 63.200 0.083 0.000 1.116 198 S HN 1.392 nan 8.310 nan 0.000 0.472 199 Y N 0.120 120.456 120.300 0.059 0.000 2.519 199 Y HA 0.446 4.998 4.550 0.002 0.000 0.336 199 Y C -0.841 175.104 175.900 0.075 0.000 1.089 199 Y CA -0.537 57.599 58.100 0.061 0.000 1.025 199 Y CB 1.591 40.089 38.460 0.065 0.000 1.318 199 Y HN 0.965 nan 8.280 nan 0.000 0.452 200 E N 3.957 123.883 120.200 -0.456 0.000 2.316 200 E HA 0.487 4.838 4.350 0.002 0.000 0.275 200 E C -1.787 174.704 176.600 -0.183 0.000 1.029 200 E CA -0.304 55.938 56.400 -0.264 0.000 0.871 200 E CB 1.355 30.876 29.700 -0.297 0.000 1.022 200 E HN 0.480 nan 8.360 nan 0.000 0.418 201 V N 5.069 125.025 119.914 0.071 0.000 2.697 201 V HA 0.129 4.250 4.120 0.002 0.000 0.300 201 V C -1.537 174.645 176.094 0.147 0.000 1.115 201 V CA -0.887 61.485 62.300 0.120 0.000 0.912 201 V CB 1.994 33.930 31.823 0.188 0.000 1.024 201 V HN 0.769 nan 8.190 nan 0.000 0.431 202 D N 5.012 125.443 120.400 0.052 0.000 2.393 202 D HA 0.161 4.803 4.640 0.002 0.000 0.232 202 D C 1.307 177.556 176.300 -0.085 0.000 1.192 202 D CA 0.421 54.427 54.000 0.011 0.000 0.882 202 D CB 1.820 42.588 40.800 -0.054 0.000 1.038 202 D HN 0.649 nan 8.370 nan 0.000 0.499 203 V N 3.191 123.020 119.914 -0.143 0.000 2.568 203 V HA -0.213 3.908 4.120 0.002 0.000 0.253 203 V C 2.015 177.905 176.094 -0.341 0.000 1.072 203 V CA 1.140 63.299 62.300 -0.236 0.000 1.084 203 V CB -0.642 30.997 31.823 -0.307 0.000 0.676 203 V HN 0.406 nan 8.190 nan 0.000 0.469 204 R N 1.865 122.007 120.500 -0.597 0.000 2.193 204 R HA -0.066 4.275 4.340 0.002 0.000 0.229 204 R C 2.456 178.448 176.300 -0.512 0.000 1.110 204 R CA 1.519 56.958 56.100 -1.102 0.000 0.988 204 R CB -0.492 29.043 30.300 -1.274 0.000 0.871 204 R HN 0.820 nan 8.270 nan 0.000 0.458 205 S N -0.484 115.059 115.700 -0.262 0.000 2.558 205 S HA -0.000 4.471 4.470 0.002 0.000 0.217 205 S C 1.692 176.273 174.600 -0.032 0.000 0.975 205 S CA 0.472 58.605 58.200 -0.112 0.000 0.912 205 S CB 0.417 63.575 63.200 -0.070 0.000 0.776 205 S HN 0.232 nan 8.310 nan 0.000 0.526 206 V N -2.804 117.094 119.914 -0.026 0.000 3.480 206 V HA 0.549 4.671 4.120 0.002 0.000 0.263 206 V C 0.023 176.160 176.094 0.071 0.000 1.442 206 V CA -0.387 61.931 62.300 0.031 0.000 1.053 206 V CB -0.282 31.560 31.823 0.032 0.000 0.846 206 V HN 0.335 nan 8.190 nan 0.000 0.440 207 L N 2.400 123.683 121.223 0.099 0.000 2.341 207 L HA 0.650 4.991 4.340 0.002 0.000 0.267 207 L C -2.494 174.619 176.870 0.405 0.000 1.009 207 L CA -2.045 52.907 54.840 0.187 0.000 0.819 207 L CB 2.802 44.947 42.059 0.143 0.000 1.323 207 L HN -0.015 nan 8.230 nan 0.000 0.425 208 P HA 0.093 nan 4.420 nan 0.000 0.274 208 P C -0.089 177.342 177.300 0.219 0.000 1.256 208 P CA -0.279 62.998 63.100 0.295 0.000 0.795 208 P CB 1.010 32.805 31.700 0.159 0.000 1.038 209 E N -0.283 119.776 120.200 -0.236 0.000 2.085 209 E HA -0.152 4.199 4.350 0.002 0.000 0.194 209 E C -0.110 176.369 176.600 -0.202 0.000 0.994 209 E CA 1.514 57.519 56.400 -0.658 0.000 0.801 209 E CB -0.058 29.269 29.700 -0.621 0.000 0.743 209 E HN 0.472 nan 8.360 nan 0.000 0.453 210 W N 0.317 121.578 121.300 -0.064 0.000 2.573 210 W HA 0.377 5.037 4.660 0.001 0.000 0.326 210 W C -0.188 176.324 176.519 -0.011 0.000 1.049 210 W CA -0.697 56.636 57.345 -0.021 0.000 1.220 210 W CB 1.264 30.661 29.460 -0.105 0.000 1.373 210 W HN -0.240 nan 8.180 nan 0.000 0.507 211 V N 0.024 120.063 119.914 0.208 0.000 3.165 211 V HA 0.708 4.829 4.120 0.002 0.000 0.309 211 V C -0.818 175.296 176.094 0.034 0.000 1.267 211 V CA -1.795 60.552 62.300 0.078 0.000 1.067 211 V CB 2.236 34.060 31.823 0.001 0.000 1.082 211 V HN 0.560 nan 8.190 nan 0.000 0.451 212 R N 0.026 120.478 120.500 -0.080 0.000 2.750 212 R HA 0.848 5.190 4.340 0.002 0.000 0.281 212 R C -1.253 174.856 176.300 -0.319 0.000 0.972 212 R CA -0.540 55.484 56.100 -0.127 0.000 0.912 212 R CB 2.342 32.571 30.300 -0.118 0.000 1.187 212 R HN 1.041 nan 8.270 nan 0.000 0.464 213 V N -1.250 118.487 119.914 -0.295 0.000 2.815 213 V HA 1.026 5.147 4.120 0.002 0.000 0.314 213 V C 0.041 175.899 176.094 -0.393 0.000 1.064 213 V CA -0.280 61.735 62.300 -0.475 0.000 0.952 213 V CB 1.638 33.267 31.823 -0.324 0.000 1.020 213 V HN 0.967 nan 8.190 nan 0.000 0.439 214 G N 1.774 110.047 108.800 -0.880 0.000 2.364 214 G HA2 0.613 4.574 3.960 0.002 0.000 0.286 214 G HA3 0.613 4.574 3.960 0.002 0.000 0.286 214 G C -2.025 172.293 174.900 -0.970 0.000 1.241 214 G CA -0.601 44.063 45.100 -0.727 0.000 0.887 214 G HN 0.763 nan 8.290 nan 0.000 0.484 215 F N -0.216 119.597 119.950 -0.228 0.000 2.613 215 F HA 0.858 5.386 4.527 0.001 0.000 0.314 215 F C 0.377 176.173 175.800 -0.007 0.000 1.075 215 F CA -0.781 57.154 58.000 -0.108 0.000 0.945 215 F CB 2.566 41.335 39.000 -0.385 0.000 1.310 215 F HN 0.555 nan 8.300 nan 0.000 0.467 216 S N 0.713 116.409 115.700 -0.006 0.000 2.564 216 S HA 0.953 5.424 4.470 0.002 0.000 0.274 216 S C -1.467 172.993 174.600 -0.234 0.000 1.124 216 S CA -0.215 57.851 58.200 -0.223 0.000 0.869 216 S CB 1.613 64.466 63.200 -0.578 0.000 1.105 216 S HN 1.169 nan 8.310 nan 0.000 0.472 217 A N 1.454 124.108 122.820 -0.277 0.000 2.612 217 A HA 0.984 5.305 4.320 0.002 0.000 0.293 217 A C -1.060 176.287 177.584 -0.396 0.000 1.075 217 A CA -0.134 51.648 52.037 -0.424 0.000 0.680 217 A CB 0.994 19.644 19.000 -0.583 0.000 1.279 217 A HN 1.851 nan 8.150 nan 0.000 0.411 218 A N -0.097 122.446 122.820 -0.462 0.000 2.608 218 A HA 0.874 5.196 4.320 0.002 0.000 0.292 218 A C -0.782 176.736 177.584 -0.110 0.000 1.066 218 A CA -0.142 51.757 52.037 -0.229 0.000 0.676 218 A CB 1.220 20.142 19.000 -0.130 0.000 1.277 218 A HN 1.629 nan 8.150 nan 0.000 0.413 219 S N -0.348 115.364 115.700 0.020 0.000 2.614 219 S HA 0.665 5.136 4.470 0.002 0.000 0.288 219 S C 0.557 175.218 174.600 0.102 0.000 1.137 219 S CA -0.021 58.261 58.200 0.137 0.000 0.992 219 S CB 1.677 65.025 63.200 0.246 0.000 1.026 219 S HN 1.458 nan 8.310 nan 0.000 0.486 220 G N 1.320 110.186 108.800 0.111 0.000 3.372 220 G HA2 0.225 4.186 3.960 0.002 0.000 0.178 220 G HA3 0.225 4.186 3.960 0.002 0.000 0.178 220 G C 0.622 175.596 174.900 0.124 0.000 1.817 220 G CA -0.136 45.017 45.100 0.088 0.000 0.996 220 G HN 0.672 nan 8.290 nan 0.000 0.559 221 E N 0.162 120.432 120.200 0.117 0.000 2.150 221 E HA -0.023 4.329 4.350 0.002 0.000 0.193 221 E C 0.787 177.533 176.600 0.243 0.000 0.985 221 E CA 0.601 57.087 56.400 0.143 0.000 0.814 221 E CB 0.075 29.833 29.700 0.097 0.000 0.752 221 E HN 0.381 nan 8.360 nan 0.000 0.466 222 Q N -0.183 119.730 119.800 0.189 0.000 2.235 222 Q HA 0.379 4.720 4.340 0.002 0.000 0.256 222 Q C -1.050 175.075 176.000 0.209 0.000 0.951 222 Q CA -0.620 55.249 55.803 0.112 0.000 0.890 222 Q CB 1.316 30.066 28.738 0.021 0.000 1.279 222 Q HN 0.065 nan 8.270 nan 0.000 0.444 223 Y N -1.711 118.620 120.300 0.053 0.000 2.644 223 Y HA 0.641 5.192 4.550 0.002 0.000 0.338 223 Y C -1.033 174.893 175.900 0.044 0.000 1.119 223 Y CA -1.246 56.895 58.100 0.068 0.000 1.060 223 Y CB 1.383 39.877 38.460 0.058 0.000 1.294 223 Y HN 0.660 nan 8.280 nan 0.000 0.472 224 Q N -0.830 119.089 119.800 0.198 0.000 2.791 224 Q HA 0.442 4.784 4.340 0.002 0.000 0.280 224 Q C -1.566 174.415 176.000 -0.032 0.000 0.928 224 Q CA -0.905 54.908 55.803 0.016 0.000 0.819 224 Q CB 1.607 30.271 28.738 -0.124 0.000 1.552 224 Q HN 0.942 nan 8.270 nan 0.000 0.410 225 T N -0.919 113.603 114.554 -0.053 0.000 2.868 225 T HA 0.428 4.779 4.350 0.002 0.000 0.292 225 T C -0.501 174.063 174.700 -0.227 0.000 1.028 225 T CA -0.069 62.023 62.100 -0.013 0.000 1.059 225 T CB 0.324 69.209 68.868 0.028 0.000 0.991 225 T HN 0.647 nan 8.240 nan 0.000 0.531 226 H N -0.024 119.067 119.070 0.036 0.000 2.569 226 H HA 0.360 4.917 4.556 0.002 0.000 0.247 226 H C -0.521 174.796 175.328 -0.018 0.000 1.346 226 H CA -0.549 55.496 56.048 -0.004 0.000 1.502 226 H CB 0.472 30.193 29.762 -0.068 0.000 1.512 226 H HN 0.658 nan 8.280 nan 0.000 0.502 227 T N 3.176 117.794 114.554 0.106 0.000 2.747 227 T HA 0.139 4.491 4.350 0.002 0.000 0.301 227 T C 0.147 174.900 174.700 0.089 0.000 0.952 227 T CA -0.558 61.591 62.100 0.082 0.000 0.983 227 T CB 0.297 69.224 68.868 0.098 0.000 0.930 227 T HN 0.210 nan 8.240 nan 0.000 0.494 228 L N 4.176 125.373 121.223 -0.043 0.000 2.315 228 L HA 0.313 4.655 4.340 0.002 0.000 0.283 228 L C 0.994 177.929 176.870 0.109 0.000 1.089 228 L CA 0.374 55.151 54.840 -0.104 0.000 0.833 228 L CB 0.347 42.108 42.059 -0.496 0.000 1.170 228 L HN 0.599 nan 8.230 nan 0.000 0.442 229 E N 1.860 122.203 120.200 0.238 0.000 2.276 229 E HA 0.127 4.478 4.350 0.002 0.000 0.193 229 E C -0.152 176.680 176.600 0.386 0.000 0.983 229 E CA 0.584 57.169 56.400 0.309 0.000 0.861 229 E CB 0.339 30.154 29.700 0.191 0.000 0.817 229 E HN 0.737 nan 8.360 nan 0.000 0.485 230 S N -0.812 115.141 115.700 0.421 0.000 2.567 230 S HA 0.533 5.004 4.470 0.002 0.000 0.270 230 S C -2.117 172.811 174.600 0.547 0.000 1.152 230 S CA -1.101 57.291 58.200 0.319 0.000 0.835 230 S CB 1.596 64.911 63.200 0.191 0.000 1.115 230 S HN 0.207 nan 8.310 nan 0.000 0.459 231 W N 1.252 122.731 121.300 0.298 0.000 4.020 231 W HA 0.682 5.344 4.660 0.003 0.000 0.293 231 W C -1.952 174.867 176.519 0.499 0.000 1.236 231 W CA -0.218 57.406 57.345 0.465 0.000 1.265 231 W CB 1.200 31.004 29.460 0.573 0.000 1.248 231 W HN 0.876 nan 8.180 nan 0.000 0.501 232 S N 4.998 120.905 115.700 0.345 0.000 2.568 232 S HA 0.860 5.331 4.470 0.002 0.000 0.293 232 S C -1.797 172.676 174.600 -0.211 0.000 1.089 232 S CA -0.516 57.662 58.200 -0.036 0.000 0.945 232 S CB 2.106 65.316 63.200 0.016 0.000 1.077 232 S HN 0.407 nan 8.310 nan 0.000 0.485 233 F N 0.891 120.342 119.950 -0.832 0.000 2.654 233 F HA 0.669 5.197 4.527 0.001 0.000 0.308 233 F C -0.793 174.601 175.800 -0.677 0.000 1.108 233 F CA -0.062 57.475 58.000 -0.772 0.000 0.957 233 F CB 2.009 40.279 39.000 -1.217 0.000 1.309 233 F HN 0.539 nan 8.300 nan 0.000 0.446 234 T N 2.913 116.851 114.554 -1.028 0.000 2.982 234 T HA 0.636 4.987 4.350 0.002 0.000 0.321 234 T C -1.984 172.330 174.700 -0.642 0.000 1.229 234 T CA -0.402 61.344 62.100 -0.590 0.000 1.044 234 T CB 1.415 70.089 68.868 -0.324 0.000 1.184 234 T HN 0.845 nan 8.240 nan 0.000 0.477 235 S N 2.113 117.681 115.700 -0.219 0.000 2.546 235 S HA 0.776 5.247 4.470 0.002 0.000 0.272 235 S C -1.497 173.126 174.600 0.038 0.000 1.140 235 S CA -0.365 57.827 58.200 -0.013 0.000 0.920 235 S CB 1.794 65.106 63.200 0.186 0.000 1.083 235 S HN 0.812 nan 8.310 nan 0.000 0.476 236 T N 4.356 118.940 114.554 0.050 0.000 2.991 236 T HA 0.392 4.743 4.350 0.002 0.000 0.303 236 T C -0.767 173.951 174.700 0.030 0.000 1.015 236 T CA -0.521 61.596 62.100 0.027 0.000 1.007 236 T CB 0.900 69.768 68.868 -0.000 0.000 1.034 236 T HN 0.595 nan 8.240 nan 0.000 0.446 237 L N 3.961 125.186 121.223 0.003 0.000 2.410 237 L HA 0.476 4.817 4.340 0.002 0.000 0.273 237 L C -0.497 176.367 176.870 -0.010 0.000 1.152 237 L CA -0.164 54.663 54.840 -0.022 0.000 0.855 237 L CB 0.305 42.306 42.059 -0.097 0.000 1.129 237 L HN 0.413 nan 8.230 nan 0.000 0.463 238 L N 2.808 124.031 121.223 0.000 0.000 2.401 238 L HA 0.323 4.664 4.340 0.002 0.000 0.266 238 L C -0.477 176.393 176.870 -0.000 0.000 0.991 238 L CA -0.911 53.925 54.840 -0.006 0.000 0.818 238 L CB 1.993 44.042 42.059 -0.017 0.000 1.321 238 L HN 0.366 nan 8.230 nan 0.000 0.413 239 Y N 1.538 121.836 120.300 -0.003 0.000 2.442 239 Y HA 0.614 5.165 4.550 0.002 0.000 0.330 239 Y C 0.320 176.218 175.900 -0.003 0.000 1.129 239 Y CA -0.033 58.069 58.100 0.003 0.000 1.365 239 Y CB 0.413 38.875 38.460 0.003 0.000 1.233 239 Y HN 0.942 nan 8.280 nan 0.000 0.529 240 T N 0.000 114.557 114.554 0.005 0.000 3.816 240 T HA 0.000 4.351 4.350 0.002 0.000 0.228 240 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 240 T CB 0.000 nan 68.868 nan 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658